2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole

C11H10BrClN2O2 — CID 115368709

IUPAC2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
SMILESCOc1cc(Br)ccc1-c1nnc(C(C)Cl)o1
InChIInChI=1S/C11H10BrClN2O2/c1-6(13)10-14-15-11(17-10)8-4-3-7(12)5-9(8)16-2/h3-6H,1-2H3
InChIKeyQUXFMONFMKBSQT-UHFFFAOYSA-N
MW317.57 g/mol
LogP3.81
Rot. Bonds3

About 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole

2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole (PubChem CID 115368709) has the molecular formula C11H10BrClN2O2 and a molecular weight of 317.57 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
PubChem CID115368709
Molecular FormulaC11H10BrClN2O2
Molecular Weight317.57 g/mol
Exact Mass315.96
IUPAC Name2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
SMILESCOc1cc(Br)ccc1-c1nnc(C(C)Cl)o1
InChIInChI=1S/C11H10BrClN2O2/c1-6(13)10-14-15-11(17-10)8-4-3-7(12)5-9(8)16-2/h3-6H,1-2H3
InChIKeyQUXFMONFMKBSQT-UHFFFAOYSA-N
XLogP3.81
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 115370032
2-(2-bromo-5-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 43513067
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 115370024
1-[5-(4-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035148
2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 113296187
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
2-(5-bromo-2-pyridinyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 62958955
2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 62856513
2-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 113296094
N-[3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 115370031
1-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 113296242

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole (CID 115368709) is 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole is COc1cc(Br)ccc1-c1nnc(C(C)Cl)o1.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The InChIKey is QUXFMONFMKBSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O2/c1-6(13)10-14-15-11(17-10)8-4-3-7(12)5-9(8)16-2/h3-6H,1-2H3.
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole has a molecular weight of 317.57 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 115368709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).